USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 39 CDCD :(H bumps) USER MOD Set 1.1: A 9 SER OG : rot -51:sc= 0.805 USER MOD Set 1.2: A 25 MET CE :methyl -132:sc= 0 (180deg=-0.434) USER MOD Single : A 5 SER OG : rot -46:sc= 0.322 USER MOD Single : A 6 TYR OH : rot -33:sc= 0.00374 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -3.46 K(o=-3.5,f=-1.9) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.877 -6.623 -7.948 1.00 0.00 C HETATM 2 O ACE A 0 12.928 -7.465 -8.846 1.00 0.00 O HETATM 3 CH3 ACE A 0 14.126 -6.009 -7.418 1.00 0.00 C HETATM 0 H1 ACE A 0 14.094 -4.930 -7.571 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.213 -6.222 -6.353 1.00 0.00 H new HETATM 0 H3 ACE A 0 14.987 -6.425 -7.942 1.00 0.00 H new ATOM 7 N TRP A 1 11.758 -6.194 -7.386 1.00 0.00 N ATOM 8 CA TRP A 1 10.464 -6.707 -7.803 1.00 0.00 C ATOM 9 C TRP A 1 10.424 -8.204 -7.487 1.00 0.00 C ATOM 10 O TRP A 1 10.510 -9.037 -8.389 1.00 0.00 O ATOM 11 CB TRP A 1 10.206 -6.404 -9.280 1.00 0.00 C ATOM 12 CG TRP A 1 8.941 -7.060 -9.840 1.00 0.00 C ATOM 13 CD1 TRP A 1 8.852 -7.991 -10.800 1.00 0.00 C ATOM 14 CD2 TRP A 1 7.584 -6.798 -9.431 1.00 0.00 C ATOM 15 NE1 TRP A 1 7.539 -8.346 -11.039 1.00 0.00 N ATOM 16 CE2 TRP A 1 6.743 -7.597 -10.180 1.00 0.00 C ATOM 17 CE3 TRP A 1 7.080 -5.915 -8.461 1.00 0.00 C ATOM 18 CZ2 TRP A 1 5.351 -7.592 -10.036 1.00 0.00 C ATOM 19 CZ3 TRP A 1 5.686 -5.921 -8.329 1.00 0.00 C ATOM 20 CH2 TRP A 1 4.827 -6.720 -9.076 1.00 0.00 C ATOM 0 H TRP A 1 11.720 -5.495 -6.644 1.00 0.00 H new ATOM 0 HA TRP A 1 9.660 -6.213 -7.257 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.131 -5.324 -9.411 1.00 0.00 H new ATOM 0 HB3 TRP A 1 11.064 -6.737 -9.864 1.00 0.00 H new ATOM 0 HD1 TRP A 1 9.700 -8.411 -11.321 1.00 0.00 H new ATOM 0 HE1 TRP A 1 7.213 -9.032 -11.720 1.00 0.00 H new ATOM 0 HE3 TRP A 1 7.718 -5.281 -7.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.715 -8.228 -10.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 5.248 -5.259 -7.597 1.00 0.00 H new ATOM 0 HH2 TRP A 1 3.760 -6.667 -8.916 1.00 0.00 H new ATOM 31 N PRO A 2 10.250 -8.547 -6.195 1.00 0.00 N ATOM 32 CA PRO A 2 10.186 -9.945 -5.724 1.00 0.00 C ATOM 33 C PRO A 2 8.839 -10.611 -6.070 1.00 0.00 C ATOM 34 O PRO A 2 7.828 -9.911 -6.141 1.00 0.00 O ATOM 35 CB PRO A 2 10.399 -9.848 -4.210 1.00 0.00 C ATOM 36 CG PRO A 2 9.767 -8.506 -3.846 1.00 0.00 C ATOM 37 CD PRO A 2 10.113 -7.622 -5.046 1.00 0.00 C ATOM 0 HA PRO A 2 10.936 -10.572 -6.207 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.920 -10.673 -3.684 1.00 0.00 H new ATOM 0 HB3 PRO A 2 11.457 -9.877 -3.951 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.689 -8.593 -3.707 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.177 -8.106 -2.919 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.332 -6.884 -5.228 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.038 -7.071 -4.874 1.00 0.00 H new ATOM 45 N PRO A 3 8.818 -11.933 -6.286 1.00 0.00 N ATOM 46 CA PRO A 3 7.570 -12.690 -6.522 1.00 0.00 C ATOM 47 C PRO A 3 6.680 -12.837 -5.274 1.00 0.00 C ATOM 48 O PRO A 3 5.458 -12.757 -5.370 1.00 0.00 O ATOM 49 CB PRO A 3 8.036 -14.042 -7.070 1.00 0.00 C ATOM 50 CG PRO A 3 9.418 -14.233 -6.444 1.00 0.00 C ATOM 51 CD PRO A 3 9.997 -12.817 -6.422 1.00 0.00 C ATOM 0 HA PRO A 3 6.921 -12.159 -7.219 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.355 -14.844 -6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.087 -14.036 -8.159 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.350 -14.655 -5.441 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.036 -14.910 -7.033 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.689 -12.685 -5.591 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.551 -12.601 -7.336 1.00 0.00 H new ATOM 59 N ARG A 4 7.316 -13.071 -4.125 1.00 0.00 N ATOM 60 CA ARG A 4 6.641 -13.244 -2.822 1.00 0.00 C ATOM 61 C ARG A 4 6.696 -11.922 -2.038 1.00 0.00 C ATOM 62 O ARG A 4 7.768 -11.375 -1.779 1.00 0.00 O ATOM 63 CB ARG A 4 7.320 -14.357 -2.008 1.00 0.00 C ATOM 64 CG ARG A 4 7.280 -15.714 -2.720 1.00 0.00 C ATOM 65 CD ARG A 4 8.254 -16.721 -2.095 1.00 0.00 C ATOM 66 NE ARG A 4 7.670 -17.506 -0.987 1.00 0.00 N ATOM 67 CZ ARG A 4 6.892 -18.588 -1.103 1.00 0.00 C ATOM 68 NH1 ARG A 4 6.430 -19.009 -2.273 1.00 0.00 N ATOM 69 NH2 ARG A 4 6.519 -19.260 -0.024 1.00 0.00 N ATOM 0 H ARG A 4 8.331 -13.148 -4.065 1.00 0.00 H new ATOM 0 HA ARG A 4 5.602 -13.525 -2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.357 -14.081 -1.817 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.829 -14.445 -1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.267 -16.115 -2.678 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.526 -15.578 -3.773 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.601 -17.405 -2.869 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.129 -16.186 -1.727 1.00 0.00 H new ATOM 0 HE ARG A 4 7.881 -17.191 -0.040 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.666 -18.503 -3.126 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.839 -19.839 -2.319 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.825 -18.953 0.899 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.926 -20.085 -0.116 1.00 0.00 H new ATOM 83 N SER A 5 5.520 -11.574 -1.526 1.00 0.00 N ATOM 84 CA SER A 5 5.179 -10.282 -0.884 1.00 0.00 C ATOM 85 C SER A 5 5.345 -9.082 -1.836 1.00 0.00 C ATOM 86 O SER A 5 6.287 -9.004 -2.621 1.00 0.00 O ATOM 87 CB SER A 5 5.898 -10.038 0.456 1.00 0.00 C ATOM 88 OG SER A 5 7.178 -9.405 0.345 1.00 0.00 O ATOM 0 H SER A 5 4.725 -12.213 -1.542 1.00 0.00 H new ATOM 0 HA SER A 5 4.119 -10.369 -0.646 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.258 -9.423 1.089 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.024 -10.994 0.964 1.00 0.00 H new ATOM 0 HG SER A 5 7.700 -9.843 -0.360 1.00 0.00 H new ATOM 94 N TYR A 6 4.278 -8.298 -1.889 1.00 0.00 N ATOM 95 CA TYR A 6 4.246 -7.059 -2.691 1.00 0.00 C ATOM 96 C TYR A 6 3.860 -5.825 -1.863 1.00 0.00 C ATOM 97 O TYR A 6 3.055 -5.893 -0.937 1.00 0.00 O ATOM 98 CB TYR A 6 3.293 -7.197 -3.882 1.00 0.00 C ATOM 99 CG TYR A 6 3.711 -8.265 -4.893 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.810 -8.028 -5.703 1.00 0.00 C ATOM 101 CD2 TYR A 6 2.885 -9.353 -5.142 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.076 -8.864 -6.775 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.149 -10.192 -6.218 1.00 0.00 C ATOM 104 CZ TYR A 6 4.238 -9.936 -7.047 1.00 0.00 C ATOM 105 OH TYR A 6 4.363 -10.595 -8.226 1.00 0.00 O ATOM 0 H TYR A 6 3.412 -8.490 -1.386 1.00 0.00 H new ATOM 0 HA TYR A 6 5.262 -6.909 -3.055 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.296 -7.433 -3.511 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.224 -6.236 -4.392 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.460 -7.190 -5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.038 -9.547 -4.500 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.937 -8.681 -7.400 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.510 -11.041 -6.411 1.00 0.00 H new ATOM 0 HH TYR A 6 4.637 -9.965 -8.925 1.00 0.00 H new ATOM 115 N THR A 7 4.472 -4.718 -2.254 1.00 0.00 N ATOM 116 CA THR A 7 4.292 -3.379 -1.647 1.00 0.00 C ATOM 117 C THR A 7 3.118 -2.635 -2.313 1.00 0.00 C ATOM 118 O THR A 7 2.842 -2.821 -3.496 1.00 0.00 O ATOM 119 CB THR A 7 5.644 -2.654 -1.775 1.00 0.00 C ATOM 120 OG1 THR A 7 6.604 -3.404 -1.028 1.00 0.00 O ATOM 121 CG2 THR A 7 5.671 -1.200 -1.295 1.00 0.00 C ATOM 0 H THR A 7 5.135 -4.711 -3.030 1.00 0.00 H new ATOM 0 HA THR A 7 4.021 -3.436 -0.593 1.00 0.00 H new ATOM 0 HB THR A 7 5.863 -2.600 -2.841 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.480 -2.969 -1.090 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.672 -0.790 -1.432 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.956 -0.613 -1.872 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.404 -1.160 -0.239 1.00 0.00 H new ATOM 129 N CYS A 8 2.516 -1.721 -1.552 1.00 0.00 N ATOM 130 CA CYS A 8 1.359 -0.951 -1.979 1.00 0.00 C ATOM 131 C CYS A 8 1.835 0.438 -2.401 1.00 0.00 C ATOM 132 O CYS A 8 1.190 1.101 -3.213 1.00 0.00 O ATOM 133 CB CYS A 8 0.292 -0.881 -0.885 1.00 0.00 C ATOM 134 SG CYS A 8 -1.353 -1.268 -1.590 1.00 0.00 S ATOM 0 H CYS A 8 2.827 -1.495 -0.607 1.00 0.00 H new ATOM 0 HA CYS A 8 0.884 -1.444 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.530 -1.585 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.281 0.114 -0.439 1.00 0.00 H new ATOM 139 N SER A 9 3.071 0.798 -2.032 1.00 0.00 N ATOM 140 CA SER A 9 3.760 2.115 -2.162 1.00 0.00 C ATOM 141 C SER A 9 3.265 3.127 -1.121 1.00 0.00 C ATOM 142 O SER A 9 3.992 3.427 -0.179 1.00 0.00 O ATOM 143 CB SER A 9 3.800 2.738 -3.573 1.00 0.00 C ATOM 144 OG SER A 9 2.585 3.398 -3.955 1.00 0.00 O ATOM 0 H SER A 9 3.686 0.115 -1.589 1.00 0.00 H new ATOM 0 HA SER A 9 4.802 1.867 -1.958 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.620 3.454 -3.619 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.019 1.955 -4.299 1.00 0.00 H new ATOM 0 HG SER A 9 1.825 2.798 -3.804 1.00 0.00 H new ATOM 150 N PHE A 10 1.948 3.283 -1.106 1.00 0.00 N ATOM 151 CA PHE A 10 1.209 4.148 -0.169 1.00 0.00 C ATOM 152 C PHE A 10 1.319 3.741 1.311 1.00 0.00 C ATOM 153 O PHE A 10 1.334 4.624 2.164 1.00 0.00 O ATOM 154 CB PHE A 10 -0.242 4.069 -0.594 1.00 0.00 C ATOM 155 CG PHE A 10 -0.931 5.390 -0.920 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.607 6.083 0.076 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.126 5.719 -2.256 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.491 7.099 -0.267 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.006 6.736 -2.598 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.695 7.418 -1.602 1.00 0.00 C ATOM 0 H PHE A 10 1.336 2.799 -1.763 1.00 0.00 H new ATOM 0 HA PHE A 10 1.636 5.150 -0.219 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.305 3.426 -1.472 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.804 3.579 0.201 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.446 5.833 1.114 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.593 5.183 -3.028 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.019 7.640 0.505 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.155 6.997 -3.635 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.392 8.199 -1.868 1.00 0.00 H new ATOM 170 N CYS A 11 1.373 2.436 1.611 1.00 0.00 N ATOM 171 CA CYS A 11 1.616 2.016 2.981 1.00 0.00 C ATOM 172 C CYS A 11 2.971 1.308 3.033 1.00 0.00 C ATOM 173 O CYS A 11 3.383 0.827 4.088 1.00 0.00 O ATOM 174 CB CYS A 11 0.486 1.127 3.509 1.00 0.00 C ATOM 175 SG CYS A 11 0.413 -0.427 2.547 1.00 0.00 S ATOM 0 H CYS A 11 1.254 1.678 0.939 1.00 0.00 H new ATOM 0 HA CYS A 11 1.638 2.889 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.649 0.905 4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.466 1.654 3.438 1.00 0.00 H new ATOM 180 N LYS A 12 3.775 1.372 1.966 1.00 0.00 N ATOM 181 CA LYS A 12 5.017 0.577 1.768 1.00 0.00 C ATOM 182 C LYS A 12 5.077 -0.858 2.362 1.00 0.00 C ATOM 183 O LYS A 12 6.098 -1.536 2.263 1.00 0.00 O ATOM 184 CB LYS A 12 6.235 1.427 2.176 1.00 0.00 C ATOM 185 CG LYS A 12 6.457 1.585 3.687 1.00 0.00 C ATOM 186 CD LYS A 12 7.439 2.717 3.995 1.00 0.00 C ATOM 187 CE LYS A 12 7.899 2.687 5.456 1.00 0.00 C ATOM 188 NZ LYS A 12 9.105 1.860 5.619 1.00 0.00 N ATOM 0 H LYS A 12 3.582 1.997 1.183 1.00 0.00 H new ATOM 0 HA LYS A 12 5.024 0.354 0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.129 0.981 1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.127 2.419 1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.504 1.786 4.177 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.837 0.650 4.100 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.306 2.635 3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.967 3.676 3.782 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.103 3.702 5.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.099 2.295 6.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.393 1.859 6.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.902 0.886 5.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.874 2.250 5.038 1.00 0.00 H new ATOM 202 N ARG A 13 3.899 -1.402 2.664 1.00 0.00 N ATOM 203 CA ARG A 13 3.731 -2.676 3.380 1.00 0.00 C ATOM 204 C ARG A 13 3.628 -3.832 2.376 1.00 0.00 C ATOM 205 O ARG A 13 3.105 -3.697 1.271 1.00 0.00 O ATOM 206 CB ARG A 13 2.495 -2.576 4.290 1.00 0.00 C ATOM 207 CG ARG A 13 2.215 -3.834 5.122 1.00 0.00 C ATOM 208 CD ARG A 13 0.930 -3.728 5.957 1.00 0.00 C ATOM 209 NE ARG A 13 1.123 -3.105 7.284 1.00 0.00 N ATOM 210 CZ ARG A 13 1.762 -3.628 8.339 1.00 0.00 C ATOM 211 NH1 ARG A 13 2.451 -4.759 8.270 1.00 0.00 N ATOM 212 NH2 ARG A 13 1.774 -2.982 9.496 1.00 0.00 N ATOM 0 H ARG A 13 3.013 -0.964 2.414 1.00 0.00 H new ATOM 0 HA ARG A 13 4.597 -2.880 4.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.624 -1.730 4.965 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.622 -2.361 3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.139 -4.694 4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.059 -4.019 5.786 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.194 -3.149 5.399 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.514 -4.726 6.093 1.00 0.00 H new ATOM 0 HE ARG A 13 0.726 -2.174 7.410 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.510 -5.267 7.388 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.922 -5.121 9.099 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.296 -2.085 9.584 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.261 -3.382 10.298 1.00 0.00 H new ATOM 226 N GLU A 14 4.285 -4.897 2.798 1.00 0.00 N ATOM 227 CA GLU A 14 4.377 -6.169 2.061 1.00 0.00 C ATOM 228 C GLU A 14 3.190 -7.099 2.364 1.00 0.00 C ATOM 229 O GLU A 14 2.908 -7.437 3.510 1.00 0.00 O ATOM 230 CB GLU A 14 5.724 -6.872 2.284 1.00 0.00 C ATOM 231 CG GLU A 14 6.147 -7.148 3.737 1.00 0.00 C ATOM 232 CD GLU A 14 6.803 -5.929 4.393 1.00 0.00 C ATOM 233 OE1 GLU A 14 8.034 -5.790 4.235 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.046 -5.141 5.003 1.00 0.00 O ATOM 0 H GLU A 14 4.787 -4.914 3.686 1.00 0.00 H new ATOM 0 HA GLU A 14 4.323 -5.919 1.001 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.699 -7.824 1.754 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.501 -6.267 1.816 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.273 -7.444 4.317 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.842 -7.987 3.757 1.00 0.00 H new ATOM 241 N PHE A 15 2.474 -7.396 1.294 1.00 0.00 N ATOM 242 CA PHE A 15 1.319 -8.318 1.324 1.00 0.00 C ATOM 243 C PHE A 15 1.616 -9.588 0.513 1.00 0.00 C ATOM 244 O PHE A 15 1.997 -9.525 -0.653 1.00 0.00 O ATOM 245 CB PHE A 15 0.084 -7.647 0.716 1.00 0.00 C ATOM 246 CG PHE A 15 -0.325 -6.344 1.410 1.00 0.00 C ATOM 247 CD1 PHE A 15 -1.194 -6.397 2.491 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.183 -5.122 0.981 1.00 0.00 C ATOM 249 CE1 PHE A 15 -1.537 -5.231 3.162 1.00 0.00 C ATOM 250 CE2 PHE A 15 -0.170 -3.957 1.644 1.00 0.00 C ATOM 251 CZ PHE A 15 -1.015 -4.013 2.745 1.00 0.00 C ATOM 0 H PHE A 15 2.666 -7.010 0.369 1.00 0.00 H new ATOM 0 HA PHE A 15 1.133 -8.577 2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.277 -7.440 -0.337 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.752 -8.345 0.756 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.603 -7.344 2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.851 -5.081 0.133 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.209 -5.271 4.007 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.212 -3.006 1.304 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.267 -3.108 3.278 1.00 0.00 H new ATOM 261 N ARG A 16 1.335 -10.724 1.141 1.00 0.00 N ATOM 262 CA ARG A 16 1.325 -12.056 0.480 1.00 0.00 C ATOM 263 C ARG A 16 0.074 -12.280 -0.405 1.00 0.00 C ATOM 264 O ARG A 16 -0.405 -13.393 -0.599 1.00 0.00 O ATOM 265 CB ARG A 16 1.402 -13.148 1.552 1.00 0.00 C ATOM 266 CG ARG A 16 2.802 -13.730 1.766 1.00 0.00 C ATOM 267 CD ARG A 16 3.761 -12.782 2.485 1.00 0.00 C ATOM 268 NE ARG A 16 4.839 -13.604 3.056 1.00 0.00 N ATOM 269 CZ ARG A 16 5.798 -13.207 3.894 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.945 -11.943 4.270 1.00 0.00 N ATOM 271 NH2 ARG A 16 6.647 -14.100 4.378 1.00 0.00 N ATOM 0 H ARG A 16 1.103 -10.764 2.134 1.00 0.00 H new ATOM 0 HA ARG A 16 2.191 -12.100 -0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.044 -12.738 2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.724 -13.957 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.718 -14.652 2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.227 -13.996 0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.166 -12.045 1.791 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.241 -12.231 3.269 1.00 0.00 H new ATOM 0 HE ARG A 16 4.855 -14.586 2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.309 -11.228 3.916 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.694 -11.686 4.913 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.564 -15.080 4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.384 -13.808 5.019 1.00 0.00 H new ATOM 285 N SER A 17 -0.412 -11.185 -0.973 1.00 0.00 N ATOM 286 CA SER A 17 -1.708 -11.116 -1.679 1.00 0.00 C ATOM 287 C SER A 17 -1.595 -10.382 -3.020 1.00 0.00 C ATOM 288 O SER A 17 -0.655 -9.627 -3.249 1.00 0.00 O ATOM 289 CB SER A 17 -2.732 -10.397 -0.803 1.00 0.00 C ATOM 290 OG SER A 17 -3.171 -11.267 0.241 1.00 0.00 O ATOM 0 H SER A 17 0.085 -10.295 -0.962 1.00 0.00 H new ATOM 0 HA SER A 17 -2.026 -12.139 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.291 -9.496 -0.377 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.582 -10.080 -1.407 1.00 0.00 H new ATOM 0 HG SER A 17 -3.826 -10.801 0.801 1.00 0.00 H new ATOM 296 N ALA A 18 -2.566 -10.669 -3.878 1.00 0.00 N ATOM 297 CA ALA A 18 -2.713 -9.994 -5.187 1.00 0.00 C ATOM 298 C ALA A 18 -4.018 -9.179 -5.254 1.00 0.00 C ATOM 299 O ALA A 18 -3.981 -7.962 -5.096 1.00 0.00 O ATOM 300 CB ALA A 18 -2.597 -11.015 -6.323 1.00 0.00 C ATOM 0 H ALA A 18 -3.280 -11.375 -3.698 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.901 -9.277 -5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.707 -10.507 -7.281 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.622 -11.499 -6.279 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.380 -11.766 -6.219 1.00 0.00 H new ATOM 306 N GLN A 19 -5.156 -9.876 -5.258 1.00 0.00 N ATOM 307 CA GLN A 19 -6.503 -9.257 -5.273 1.00 0.00 C ATOM 308 C GLN A 19 -6.715 -8.326 -4.060 1.00 0.00 C ATOM 309 O GLN A 19 -6.918 -7.127 -4.236 1.00 0.00 O ATOM 310 CB GLN A 19 -7.558 -10.367 -5.283 1.00 0.00 C ATOM 311 CG GLN A 19 -8.959 -9.830 -5.596 1.00 0.00 C ATOM 312 CD GLN A 19 -10.026 -10.836 -5.169 1.00 0.00 C ATOM 313 OE1 GLN A 19 -10.501 -10.836 -4.044 1.00 0.00 O ATOM 314 NE2 GLN A 19 -10.379 -11.754 -6.041 1.00 0.00 N ATOM 0 H GLN A 19 -5.180 -10.896 -5.251 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.597 -8.644 -6.170 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.285 -11.119 -6.023 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -7.569 -10.864 -4.313 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.116 -8.883 -5.079 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.047 -9.629 -6.664 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.978 -11.748 -6.979 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.054 -12.473 -5.780 1.00 0.00 H new ATOM 323 N ALA A 20 -6.460 -8.875 -2.870 1.00 0.00 N ATOM 324 CA ALA A 20 -6.510 -8.125 -1.599 1.00 0.00 C ATOM 325 C ALA A 20 -5.608 -6.877 -1.581 1.00 0.00 C ATOM 326 O ALA A 20 -6.059 -5.843 -1.115 1.00 0.00 O ATOM 327 CB ALA A 20 -6.169 -9.047 -0.428 1.00 0.00 C ATOM 0 H ALA A 20 -6.211 -9.857 -2.753 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.532 -7.760 -1.498 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.209 -8.482 0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.888 -9.865 -0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.166 -9.452 -0.564 1.00 0.00 H new ATOM 333 N LEU A 21 -4.485 -6.926 -2.298 1.00 0.00 N ATOM 334 CA LEU A 21 -3.523 -5.807 -2.399 1.00 0.00 C ATOM 335 C LEU A 21 -3.980 -4.741 -3.414 1.00 0.00 C ATOM 336 O LEU A 21 -3.991 -3.561 -3.080 1.00 0.00 O ATOM 337 CB LEU A 21 -2.154 -6.368 -2.788 1.00 0.00 C ATOM 338 CG LEU A 21 -0.970 -5.434 -2.506 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.279 -6.297 -2.566 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.791 -4.312 -3.534 1.00 0.00 C ATOM 0 H LEU A 21 -4.207 -7.748 -2.834 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.463 -5.312 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.995 -7.304 -2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.164 -6.607 -3.851 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.150 -4.955 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.157 -5.681 -2.372 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.214 -7.084 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.363 -6.747 -3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.068 -3.700 -3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.626 -4.745 -4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.687 -3.692 -3.555 1.00 0.00 H new ATOM 352 N GLY A 22 -4.334 -5.177 -4.633 1.00 0.00 N ATOM 353 CA GLY A 22 -4.864 -4.283 -5.692 1.00 0.00 C ATOM 354 C GLY A 22 -6.077 -3.475 -5.194 1.00 0.00 C ATOM 355 O GLY A 22 -6.076 -2.246 -5.234 1.00 0.00 O ATOM 0 H GLY A 22 -4.264 -6.154 -4.918 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.080 -3.600 -6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.152 -4.876 -6.560 1.00 0.00 H new ATOM 359 N GLY A 23 -6.988 -4.209 -4.543 1.00 0.00 N ATOM 360 CA GLY A 23 -8.131 -3.611 -3.821 1.00 0.00 C ATOM 361 C GLY A 23 -7.691 -2.706 -2.655 1.00 0.00 C ATOM 362 O GLY A 23 -8.205 -1.598 -2.514 1.00 0.00 O ATOM 0 H GLY A 23 -6.959 -5.228 -4.498 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.732 -3.029 -4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.769 -4.407 -3.437 1.00 0.00 H new ATOM 366 N HIS A 24 -6.628 -3.110 -1.952 1.00 0.00 N ATOM 367 CA HIS A 24 -6.212 -2.428 -0.739 1.00 0.00 C ATOM 368 C HIS A 24 -5.596 -1.074 -1.097 1.00 0.00 C ATOM 369 O HIS A 24 -5.701 -0.118 -0.330 1.00 0.00 O ATOM 370 CB HIS A 24 -5.269 -3.309 0.083 1.00 0.00 C ATOM 371 CG HIS A 24 -4.499 -2.562 1.147 1.00 0.00 C ATOM 372 ND1 HIS A 24 -4.484 -2.952 2.476 1.00 0.00 N ATOM 373 CD2 HIS A 24 -3.721 -1.445 1.065 1.00 0.00 C ATOM 374 CE1 HIS A 24 -3.729 -2.100 3.152 1.00 0.00 C ATOM 375 NE2 HIS A 24 -3.257 -1.167 2.276 1.00 0.00 N ATOM 0 H HIS A 24 -6.045 -3.907 -2.209 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.080 -2.238 -0.108 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.849 -4.100 0.558 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.561 -3.793 -0.590 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -4.971 -3.758 2.867 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.517 -0.882 0.166 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -3.523 -2.137 4.212 1.00 0.00 H new ATOM 383 N MET A 25 -4.872 -1.055 -2.221 1.00 0.00 N ATOM 384 CA MET A 25 -4.304 0.141 -2.879 1.00 0.00 C ATOM 385 C MET A 25 -5.407 1.140 -3.269 1.00 0.00 C ATOM 386 O MET A 25 -5.291 2.338 -3.024 1.00 0.00 O ATOM 387 CB MET A 25 -3.569 -0.318 -4.145 1.00 0.00 C ATOM 388 CG MET A 25 -2.286 0.462 -4.462 1.00 0.00 C ATOM 389 SD MET A 25 -2.485 2.248 -4.802 1.00 0.00 S ATOM 390 CE MET A 25 -0.869 2.587 -5.468 1.00 0.00 C ATOM 0 H MET A 25 -4.652 -1.913 -2.727 1.00 0.00 H new ATOM 0 HA MET A 25 -3.626 0.641 -2.188 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.319 -1.374 -4.041 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.248 -0.233 -4.993 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.600 0.348 -3.622 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.810 0.000 -5.327 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.458 3.477 -4.991 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.212 1.738 -5.279 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.946 2.754 -6.542 1.00 0.00 H new ATOM 400 N ASN A 26 -6.498 0.612 -3.822 1.00 0.00 N ATOM 401 CA ASN A 26 -7.670 1.420 -4.206 1.00 0.00 C ATOM 402 C ASN A 26 -8.388 2.046 -2.994 1.00 0.00 C ATOM 403 O ASN A 26 -8.692 3.236 -3.032 1.00 0.00 O ATOM 404 CB ASN A 26 -8.620 0.581 -5.064 1.00 0.00 C ATOM 405 CG ASN A 26 -9.619 1.469 -5.812 1.00 0.00 C ATOM 406 OD1 ASN A 26 -10.806 1.517 -5.526 1.00 0.00 O ATOM 407 ND2 ASN A 26 -9.149 2.146 -6.837 1.00 0.00 N ATOM 0 H ASN A 26 -6.601 -0.384 -4.019 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.314 2.262 -4.799 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.045 -0.007 -5.779 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.159 -0.124 -4.431 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.777 2.718 -7.402 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.156 2.099 -7.067 1.00 0.00 H new ATOM 414 N VAL A 27 -8.453 1.300 -1.886 1.00 0.00 N ATOM 415 CA VAL A 27 -9.029 1.798 -0.617 1.00 0.00 C ATOM 416 C VAL A 27 -8.291 3.020 -0.021 1.00 0.00 C ATOM 417 O VAL A 27 -8.824 3.663 0.881 1.00 0.00 O ATOM 418 CB VAL A 27 -9.262 0.644 0.386 1.00 0.00 C ATOM 419 CG1 VAL A 27 -8.122 0.353 1.371 1.00 0.00 C ATOM 420 CG2 VAL A 27 -10.576 0.860 1.142 1.00 0.00 C ATOM 0 H VAL A 27 -8.112 0.340 -1.836 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.013 2.200 -0.859 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.307 -0.249 -0.238 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.405 -0.475 2.020 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.221 0.089 0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.929 1.239 1.976 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.730 0.042 1.845 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.532 1.803 1.687 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.403 0.889 0.433 1.00 0.00 H new ATOM 430 N HIS A 28 -7.055 3.279 -0.472 1.00 0.00 N ATOM 431 CA HIS A 28 -6.280 4.422 -0.024 1.00 0.00 C ATOM 432 C HIS A 28 -7.040 5.713 -0.340 1.00 0.00 C ATOM 433 O HIS A 28 -7.417 6.454 0.567 1.00 0.00 O ATOM 434 CB HIS A 28 -4.875 4.400 -0.631 1.00 0.00 C ATOM 435 CG HIS A 28 -4.010 3.267 -0.130 1.00 0.00 C ATOM 436 ND1 HIS A 28 -4.124 2.740 1.144 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.015 2.566 -0.748 1.00 0.00 C ATOM 438 CE1 HIS A 28 -3.235 1.768 1.277 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.548 1.661 0.104 1.00 0.00 N ATOM 0 H HIS A 28 -6.574 2.696 -1.157 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.147 4.373 1.057 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.959 4.328 -1.715 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.380 5.346 -0.412 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.667 2.721 -1.758 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.081 1.165 2.160 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -1.799 0.996 -0.087 1.00 0.00 H new ATOM 447 N ARG A 29 -7.266 5.962 -1.633 1.00 0.00 N ATOM 448 CA ARG A 29 -7.816 7.232 -2.164 1.00 0.00 C ATOM 449 C ARG A 29 -7.105 8.525 -1.722 1.00 0.00 C ATOM 450 O ARG A 29 -7.097 8.902 -0.551 1.00 0.00 O ATOM 451 CB ARG A 29 -9.318 7.368 -1.888 1.00 0.00 C ATOM 452 CG ARG A 29 -10.127 6.521 -2.866 1.00 0.00 C ATOM 453 CD ARG A 29 -11.622 6.802 -2.727 1.00 0.00 C ATOM 454 NE ARG A 29 -12.299 6.114 -3.838 1.00 0.00 N ATOM 455 CZ ARG A 29 -13.034 5.004 -3.757 1.00 0.00 C ATOM 456 NH1 ARG A 29 -13.269 4.395 -2.603 1.00 0.00 N ATOM 457 NH2 ARG A 29 -13.528 4.466 -4.861 1.00 0.00 N ATOM 0 H ARG A 29 -7.070 5.277 -2.363 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.625 7.140 -3.233 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.534 7.057 -0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.615 8.413 -1.973 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.807 6.732 -3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.934 5.464 -2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.994 6.442 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.817 7.874 -2.762 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.196 6.528 -4.764 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.883 4.774 -1.738 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.836 3.547 -2.580 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.346 4.900 -5.766 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.091 3.617 -4.807 1.00 0.00 H new ATOM 471 N ARG A 30 -6.604 9.265 -2.710 1.00 0.00 N ATOM 472 CA ARG A 30 -6.026 10.607 -2.473 1.00 0.00 C ATOM 473 C ARG A 30 -7.087 11.692 -2.204 1.00 0.00 C ATOM 474 O ARG A 30 -7.452 12.486 -3.067 1.00 0.00 O ATOM 475 CB ARG A 30 -5.046 11.039 -3.570 1.00 0.00 C ATOM 476 CG ARG A 30 -3.646 10.503 -3.268 1.00 0.00 C ATOM 477 CD ARG A 30 -2.532 11.381 -3.842 1.00 0.00 C ATOM 478 NE ARG A 30 -2.459 11.294 -5.311 1.00 0.00 N ATOM 479 CZ ARG A 30 -1.574 11.923 -6.089 1.00 0.00 C ATOM 480 NH1 ARG A 30 -0.692 12.787 -5.603 1.00 0.00 N ATOM 481 NH2 ARG A 30 -1.588 11.725 -7.398 1.00 0.00 N ATOM 0 H ARG A 30 -6.582 8.967 -3.685 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.450 10.503 -1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.385 10.668 -4.537 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.020 12.127 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.519 10.424 -2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.553 9.496 -3.675 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.700 12.417 -3.549 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.576 11.079 -3.413 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.146 10.700 -5.776 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.674 12.990 -4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.031 13.248 -6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.274 11.093 -7.811 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.913 12.205 -7.994 1.00 0.00 H new ATOM 495 N ASP A 31 -7.677 11.566 -1.021 1.00 0.00 N ATOM 496 CA ASP A 31 -8.674 12.517 -0.481 1.00 0.00 C ATOM 497 C ASP A 31 -8.465 12.899 1.001 1.00 0.00 C ATOM 498 O ASP A 31 -9.368 13.409 1.660 1.00 0.00 O ATOM 499 CB ASP A 31 -10.096 11.991 -0.743 1.00 0.00 C ATOM 500 CG ASP A 31 -10.386 10.573 -0.230 1.00 0.00 C ATOM 501 OD1 ASP A 31 -9.772 10.177 0.782 1.00 0.00 O ATOM 502 OD2 ASP A 31 -11.202 9.903 -0.902 1.00 0.00 O ATOM 0 H ASP A 31 -7.480 10.790 -0.389 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.528 13.453 -1.020 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.808 12.677 -0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -10.280 12.014 -1.817 1.00 0.00 H new ATOM 507 N ARG A 32 -7.232 12.719 1.464 1.00 0.00 N ATOM 508 CA ARG A 32 -6.793 13.066 2.828 1.00 0.00 C ATOM 509 C ARG A 32 -5.435 13.779 2.704 1.00 0.00 C ATOM 510 O ARG A 32 -4.612 13.416 1.865 1.00 0.00 O ATOM 511 CB ARG A 32 -6.632 11.767 3.628 1.00 0.00 C ATOM 512 CG ARG A 32 -6.418 11.952 5.136 1.00 0.00 C ATOM 513 CD ARG A 32 -7.714 12.271 5.889 1.00 0.00 C ATOM 514 NE ARG A 32 -7.716 13.664 6.371 1.00 0.00 N ATOM 515 CZ ARG A 32 -8.521 14.176 7.308 1.00 0.00 C ATOM 516 NH1 ARG A 32 -9.322 13.416 8.042 1.00 0.00 N ATOM 517 NH2 ARG A 32 -8.452 15.462 7.615 1.00 0.00 N ATOM 0 H ARG A 32 -6.486 12.319 0.894 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.512 13.711 3.333 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.519 11.153 3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.786 11.212 3.222 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.978 11.044 5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.701 12.757 5.300 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.569 12.108 5.233 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.825 11.590 6.733 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.038 14.299 5.949 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.337 12.406 7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.923 13.841 8.748 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.783 16.065 7.136 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.068 15.849 8.330 1.00 0.00 H new ATOM 531 N ALA A 33 -5.284 14.862 3.459 1.00 0.00 N ATOM 532 CA ALA A 33 -3.986 15.561 3.592 1.00 0.00 C ATOM 533 C ALA A 33 -2.931 14.591 4.157 1.00 0.00 C ATOM 534 O ALA A 33 -3.250 13.767 5.010 1.00 0.00 O ATOM 535 CB ALA A 33 -4.150 16.768 4.515 1.00 0.00 C ATOM 0 H ALA A 33 -6.041 15.286 3.995 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.653 15.908 2.614 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.195 17.283 4.613 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -4.889 17.450 4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -4.484 16.433 5.497 1.00 0.00 H new ATOM 541 N ARG A 34 -1.693 14.746 3.694 1.00 0.00 N ATOM 542 CA ARG A 34 -0.565 13.836 4.021 1.00 0.00 C ATOM 543 C ARG A 34 -0.437 13.479 5.515 1.00 0.00 C ATOM 544 O ARG A 34 -0.237 12.318 5.853 1.00 0.00 O ATOM 545 CB ARG A 34 0.779 14.392 3.521 1.00 0.00 C ATOM 546 CG ARG A 34 0.835 14.554 1.997 1.00 0.00 C ATOM 547 CD ARG A 34 0.473 15.973 1.546 1.00 0.00 C ATOM 548 NE ARG A 34 1.695 16.789 1.431 1.00 0.00 N ATOM 549 CZ ARG A 34 1.764 18.086 1.119 1.00 0.00 C ATOM 550 NH1 ARG A 34 0.694 18.871 1.073 1.00 0.00 N ATOM 551 NH2 ARG A 34 2.945 18.656 0.938 1.00 0.00 N ATOM 0 H ARG A 34 -1.428 15.511 3.074 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.811 12.914 3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.962 15.359 3.990 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.581 13.726 3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.837 14.308 1.645 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.151 13.843 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.044 15.939 0.587 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.213 16.428 2.261 1.00 0.00 H new ATOM 0 HE ARG A 34 2.580 16.314 1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.228 18.489 1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.795 19.856 0.830 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.798 18.105 1.037 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.002 19.646 0.700 1.00 0.00 H new ATOM 565 N LEU A 35 -0.479 14.515 6.355 1.00 0.00 N ATOM 566 CA LEU A 35 -0.496 14.428 7.837 1.00 0.00 C ATOM 567 C LEU A 35 0.533 13.421 8.397 1.00 0.00 C ATOM 568 O LEU A 35 0.202 12.394 8.989 1.00 0.00 O ATOM 569 CB LEU A 35 -1.924 14.113 8.321 1.00 0.00 C ATOM 570 CG LEU A 35 -2.993 15.118 7.866 1.00 0.00 C ATOM 571 CD1 LEU A 35 -4.385 14.549 8.148 1.00 0.00 C ATOM 572 CD2 LEU A 35 -2.835 16.475 8.560 1.00 0.00 C ATOM 0 H LEU A 35 -0.503 15.478 6.021 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.192 15.399 8.228 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.203 13.121 7.966 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.923 14.073 9.410 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.866 15.279 6.795 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.142 15.263 7.825 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.513 13.613 7.604 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.493 14.365 9.217 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.611 17.156 8.209 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.927 16.345 9.638 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.855 16.891 8.327 1.00 0.00 H new ATOM 584 N ARG A 36 1.804 13.784 8.238 1.00 0.00 N ATOM 585 CA ARG A 36 2.927 12.904 8.625 1.00 0.00 C ATOM 586 C ARG A 36 2.984 12.714 10.152 1.00 0.00 C ATOM 587 O ARG A 36 2.814 13.654 10.924 1.00 0.00 O ATOM 588 CB ARG A 36 4.268 13.448 8.122 1.00 0.00 C ATOM 589 CG ARG A 36 5.248 12.283 7.952 1.00 0.00 C ATOM 590 CD ARG A 36 6.708 12.665 8.218 1.00 0.00 C ATOM 591 NE ARG A 36 7.575 12.498 7.033 1.00 0.00 N ATOM 592 CZ ARG A 36 7.827 11.386 6.330 1.00 0.00 C ATOM 593 NH1 ARG A 36 7.259 10.215 6.585 1.00 0.00 N ATOM 594 NH2 ARG A 36 8.675 11.440 5.314 1.00 0.00 N ATOM 0 H ARG A 36 2.092 14.680 7.844 1.00 0.00 H new ATOM 0 HA ARG A 36 2.748 11.937 8.155 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.132 13.966 7.173 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.668 14.176 8.828 1.00 0.00 H new ATOM 0 HG2 ARG A 36 4.963 11.478 8.629 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.162 11.892 6.938 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.751 13.702 8.549 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.095 12.053 9.033 1.00 0.00 H new ATOM 0 HE ARG A 36 8.044 13.343 6.707 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.591 10.128 7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.490 9.401 6.015 1.00 0.00 H new ATOM 0 HH21 ARG A 36 9.128 12.322 5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 36 8.875 10.600 4.771 1.00 0.00 H new ATOM 608 N LEU A 37 3.374 11.502 10.523 1.00 0.00 N ATOM 609 CA LEU A 37 3.512 11.068 11.932 1.00 0.00 C ATOM 610 C LEU A 37 4.970 10.861 12.380 1.00 0.00 C ATOM 611 O LEU A 37 5.273 11.214 13.562 1.00 0.00 O ATOM 612 CB LEU A 37 2.688 9.795 12.189 1.00 0.00 C ATOM 613 CG LEU A 37 2.930 8.653 11.191 1.00 0.00 C ATOM 614 CD1 LEU A 37 2.881 7.308 11.915 1.00 0.00 C ATOM 615 CD2 LEU A 37 1.864 8.664 10.090 1.00 0.00 C ATOM 0 H LEU A 37 3.610 10.771 9.852 1.00 0.00 H new ATOM 0 HA LEU A 37 3.122 11.887 12.536 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.910 9.433 13.193 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.630 10.055 12.171 1.00 0.00 H new ATOM 0 HG LEU A 37 3.912 8.797 10.741 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.054 6.503 11.200 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.652 7.281 12.685 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.902 7.179 12.377 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.053 7.848 9.393 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.878 8.539 10.537 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.902 9.613 9.556 1.00 0.00 H new HETATM 627 N NH2 A 38 4.627 9.644 12.068 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 -1.796 -0.558 1.036 1.00 0.35 CD